BioLiP

PDB

BioLiP

PDB CCD ID:

PAL

Number of entries in BioLiP:

Chemical formula:

C6 H10 N O8 P

InChI:

InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1

InChIKey:

ZZKNRXZVGOYGJT-VKHMYHEASA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O
CACTVS 3.341	OC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O
ACDLabs 10.04	O=C(NC(C(=O)O)CC(=O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0	C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0	C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O

Name:

N-(PHOSPHONACETYL)-L-ASPARTIC ACID

ChEMBL:

CHEMBL504802

DrugBank:

DB03459

ZINC:

ZINC000001563934

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).